Information card for entry 2226289

Structure parameters

• Chemical name: Bis(2,4,6-triamino-1,3,5-triazin-1-ium) pyrazine-2,3-dicarboxylate tetrahydrate
• Formula: C12 H24 N14 O8
• Calculated formula: C12 H24 N14 O8
• SMILES: C(=O)(c1c(C(=O)[O-])nccn1)[O-].c1([nH+]c(nc(n1)N)N)N.c1(nc(nc([nH+]1)N)N)N.O.O.O.O
• Title of publication: Bis(2,4,6-triamino-1,3,5-triazin-1-ium) pyrazine-2,3-dicarboxylate tetrahydrate: a synchrotron radiation study
• Authors of publication: Eshtiagh-Hosseini, Hossein; Hassanpoor, Azam; Canadillas-Delgado, Laura; Mirzaei, Masoud
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 6
• Pages of publication: o1368 - o1369
• a: 7.02 ± 0.0014 Å
• b: 9.763 ± 0.002 Å
• c: 15.397 ± 0.003 Å
• α: 101.06 ± 0.03°
• β: 99.82 ± 0.03°
• γ: 96.98 ± 0.03°
• Cell volume: 1007.4 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0453
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.1153
• Weighted residual factors for all reflections included in the refinement: 0.1172
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.738 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes